3-Isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Introduction

CAS No. :	66085-59-4	MDL No. :
Formula :	C21H26N2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIAGMCDKSXEBJQ-UHFFFAOYSA-N
M.W :	418.44	Pubchem ID :	4497
Synonyms :	BAY-e 9736	Chemical Name :	3-Isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.84
TPSA :	119.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	2.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.06 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (Ali) :	-5.23
Solubility :	0.00247 mg/ml ; 0.0000059 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00751 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501-P260	UN#:	N/A
Hazard Statements:	H302-H373	Packing Group:	N/A
GHS Pictogram:

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